Addressing a Trapped High-Energy Water: Design and Synthesis of Highly Potent Pyrimidoindole-based GSK-3β inhibitors.

Raw concatenated trajectories of the molecular dynamics simulations and WaterMap-output files related to publication: Addressing a Trapped High-Energy Water: Design and Synthesis of Highly Potent Pyrimidoindole-Based Glycogen Synthase Kinase-3β Inhibitors J Med Chem (2021): https://doi.org/10.1021/acs.jmedchem.0c02146 Compounds (S)-5c and (S)-15 trajectories are provided in a single concatenated Desmond trajectory file (Both: 1 µs + 1 µs + 1 µs + 1 µs + 1 µs + 1 µs + 1 µs + 1 µs + 1 µs + 1 µs = 10 µs in total) (S)-5c = Files named: M_CL_all-out.cms; M_CL_all_trj/ (S)-15 = Files named: M_CC_all-out.cms; M_CC_all_trj/ WaterMap-output files (.zip) (S)-5c = watermap_5c_wm.zip (S)-5m = watermap_5c_wm.zip (S)-15 = watermap_15_wm.zip; MD-derived (#1-5): MD_derived_watermap_15_?_wm.zip